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pharmai / plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
http://plip.biotec.tu-dresden.de
GNU General Public License v2.0
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XML filename shouldn't be `report.xml` #129

Open pslacerda opened 2 years ago

pslacerda commented 2 years ago

The bug Other files has the PDB id prefixing the filename like 2v2x_protonated.pdb or 3gjf.pdb but the XML report is named report.xml. It is annoying because overwrites previous runs.

Expected behavior An unique filename prefixed with the PDB id like 3gsu_report.xml.

juliaLopanskaia commented 1 year ago

If you use -o name_of_job it will create a folder and put report there

ShutaoChen97 commented 9 months ago

Maybe you can try to change the file name after running the docker command.

For example,

$ docker run --rm \
    -v ${PWD}:/results \
    -w /results \
    -u $(id -u ${USER}):$(id -g ${USER}) \
    pharmai/plip:latest -i 3gsu -vx \
    && mv report.xml 3gsu_report.xml